Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 164

1.

The Catalytic Mechanism of Human Transketolase.

Prejanò M, Medina FE, Fernandes PA, Russo N, Ramos MJ, Marino T.

Chemphyschem. 2019 Sep 6. doi: 10.1002/cphc.201900650. [Epub ahead of print]

PMID:
31489766
2.

Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study.

Li Y, Prejanò M, Toscano M, Russo N.

Front Chem. 2019 Aug 19;7:579. doi: 10.3389/fchem.2019.00579. eCollection 2019.

3.

On the Electrochromic Properties of Borepins: A Computational Prediction.

De Simone BC, Mazzone G, Marino T, Russo N, Toscano M.

ACS Omega. 2018 Aug 20;3(8):9556-9563. doi: 10.1021/acsomega.8b01288. eCollection 2018 Aug 31.

4.

Attosecond dynamics simulations of glycine irradiated by α-particle: Comment on "A never-ending story in the sky: The secrets of chemical evolution" by C. Puzzarini and V. Barone.

Parise A, de la Lande A, Marino T, Russo N.

Phys Life Rev. 2019 Aug 22. pii: S1571-0645(19)30134-4. doi: 10.1016/j.plrev.2019.08.012. [Epub ahead of print] No abstract available.

PMID:
31451435
5.

Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes.

Marino T, Fortino MG, Russo N, Toscano M, Alberto ME.

Int J Mol Sci. 2019 Aug 14;20(16). pii: E3955. doi: 10.3390/ijms20163955.

6.

Photophysical Exploration of Dual-Approach PtII-BODIPY Conjugates: Theoretical Insights.

Ponte F, Alberto ME, De Simone BC, Russo N, Sicilia E.

Inorg Chem. 2019 Aug 5;58(15):9882-9889. doi: 10.1021/acs.inorgchem.9b01002. Epub 2019 Jul 25.

PMID:
31343162
7.

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers.

Alberto ME, De Simone BC, Sicilia E, Toscano M, Russo N.

Int J Mol Sci. 2019 Apr 24;20(8). pii: E2002. doi: 10.3390/ijms20082002.

8.

Elusive Intermediates in the Breakdown Reactivity Patterns of Prodrug Platinum(IV) Complexes.

Corinti D, Crestoni ME, Fornarini S, Ponte F, Russo N, Sicilia E, Gabano E, Osella D.

J Am Soc Mass Spectrom. 2019 Apr 12. doi: 10.1007/s13361-019-02186-7. [Epub ahead of print]

PMID:
30980381
9.

Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3 )n = 1-10 ]+ clusters from DFT and MP2 investigations.

Hattab A, Dhaouadi Z, Malloum A, Fifen JJ, Lahmar S, Russo N, Sicilia E.

J Comput Chem. 2019 Jul 5;40(18):1707-1717. doi: 10.1002/jcc.25825. Epub 2019 Mar 25.

PMID:
30912191
10.

Antitumor Platinium(IV) Prodrugs: A Systematic Computational Exploration of Their Reduction Mechanism by l-Ascorbic Acid.

Dabbish E, Ponte F, Russo N, Sicilia E.

Inorg Chem. 2019 Mar 18;58(6):3851-3860. doi: 10.1021/acs.inorgchem.8b03486. Epub 2019 Mar 7.

PMID:
30843385
11.

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.

Rizzi V, Polino D, Sicilia E, Russo N, Parrinello M.

Angew Chem Int Ed Engl. 2019 Mar 18;58(12):3976-3980. doi: 10.1002/anie.201900134. Epub 2019 Feb 18.

PMID:
30689299
12.

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics.

Cesario D, Fortino M, Marino T, Nunzi F, Russo N, Sicilia E.

J Comput Chem. 2019 Mar 30;40(8):944-951. doi: 10.1002/jcc.25775.

PMID:
30681189
13.

On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory.

Prejanò M, Marino T, Russo N.

Front Chem. 2018 Dec 10;6:606. doi: 10.3389/fchem.2018.00606. eCollection 2018.

14.

Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory.

Alberto ME, De Simone BC, Mazzone G, Russo N, Toscano M.

Molecules. 2018 Oct 26;23(11). pii: E2779. doi: 10.3390/molecules23112779.

15.

Antioxidant Properties of the Vam3 Derivative of Resveratrol.

Ahmadi S, Marino T, Prejanò M, Russo N, Toscano M.

Molecules. 2018 Sep 25;23(10). pii: E2446. doi: 10.3390/molecules23102446.

16.

Theoretical insight into joint photodynamic action of a gold(i) complex and a BODIPY chromophore for singlet oxygen generation.

De Simone BC, Mazzone G, Sang-Aroon W, Marino T, Russo N, Sicilia E.

Phys Chem Chem Phys. 2019 Feb 13;21(7):3446-3452. doi: 10.1039/c8cp04848g.

PMID:
30204180
17.

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase.

Prejanò M, Marino T, Russo N.

Front Chem. 2018 Jun 28;6:249. doi: 10.3389/fchem.2018.00249. eCollection 2018.

18.

Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory.

Li Y, Prejanò M, Toscano M, Russo N.

Front Chem. 2018 Jun 28;6:245. doi: 10.3389/fchem.2018.00245. eCollection 2018.

19.

BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization.

Ponte F, Mazzone G, Russo N, Sicilia E.

J Mol Model. 2018 Jun 29;24(7):183. doi: 10.1007/s00894-018-3727-3.

PMID:
29959590
20.

Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of PtIV Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems.

Ponte F, Russo N, Sicilia E.

Chemistry. 2018 Jul 5;24(38):9572-9580. doi: 10.1002/chem.201800488. Epub 2018 Jun 10.

PMID:
29723436

Supplemental Content

Loading ...
Support Center